Geometry & MOs

Info

ID:

328296

PubChem CID:

126700581

Reduced:

O3N6C32H36 (1)

Stoich.:

A3B6C32D36 (1)

Weight, g/mol:

506.243024

ΔHf, kcal/mol:

-21.96

Dipole, Da:

5.65

IP(EA), eV:

 -8.69(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridin-3-yl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene

Drug info:

PubChemData

Smile

C1CCN(CC1)C/C=C/C(=O)N2CCC[C@H](C2)N3C4=C(C(=NC=C4)N)N(C3=O)C5=CC=C(C=C5)OC6=CC=CC=C6

DOS

IR

Vibrations